forgot pair table change

This commit is contained in:
Steve Plimpton
2016-10-19 10:47:07 -06:00
parent 3d254780de
commit 9954d5d346
9 changed files with 106 additions and 56 deletions

View File

@ -534,10 +534,11 @@ from lammps import lammps :pre
These are the methods defined by the lammps module. If you look at
the files src/library.cpp and src/library.h you will see that they
correspond one-to-one with calls you can make to the LAMMPS library
from a C++ or C or Fortran program.
from a C++ or C or Fortran program, and which are described in
"Section 6.19"_Section_howto.html#howto_19 of the manual.
lmp = lammps() # create a LAMMPS object using the default liblammps.so library
4 optional args are allowed: name, cmdargs, ptr, comm
# 4 optional args are allowed: name, cmdargs, ptr, comm
lmp = lammps(ptr=lmpptr) # use lmpptr as previously created LAMMPS object
lmp = lammps(comm=split) # create a LAMMPS object with a custom communicator, requires mpi4py 2.0.0 or later
lmp = lammps(name="g++") # create a LAMMPS object using the liblammps_g++.so library
@ -549,6 +550,7 @@ version = lmp.version() # return the numerical version id, e.g. LAMMPS 2 Sep 20
lmp.file(file) # run an entire input script, file = "in.lj"
lmp.command(cmd) # invoke a single LAMMPS command, cmd = "run 100" :pre
lmp.commands_list(cmdlist) # invoke commands in cmdlist
xlo = lmp.extract_global(name,type) # extract a global quantity
# name = "boxxlo", "nlocal", etc
@ -580,6 +582,8 @@ var = lmp.extract_variable(name,group,flag) # extract value(s) from a variable
# 1 = atom-style variable :pre
flag = lmp.set_variable(name,value) # set existing named string-style variable to value, flag = 0 if successful
value = lmp.get_thermo(name) # return current value of a thermo keyword
natoms = lmp.get_natoms() # total # of atoms as int
data = lmp.gather_atoms(name,type,count) # return atom attribute of all atoms gathered into data, ordered by atom ID
# name = "x", "charge", "type", etc
@ -599,9 +603,10 @@ create an instance of LAMMPS, wrapped in a Python class by the lammps
Python module, and return an instance of the Python class as lmp. It
is used to make all subequent calls to the LAMMPS library.
Additional arguments can be used to tell Python the name of the shared
library to load or to pass arguments to the LAMMPS instance, the same
as if LAMMPS were launched from a command-line prompt.
Additional arguments to lammps() can be used to tell Python the name
of the shared library to load or to pass arguments to the LAMMPS
instance, the same as if LAMMPS were launched from a command-line
prompt.
If the ptr argument is set like this: